GENERAL INFO

Title: Dimethylvinphos_Z_CONF93_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384896
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.725735
Cl2 C15 1.723426
Cl3 C16 1.712269
P4 O7 1.595719
P4 O6 1.590562
P4 O8 1.463495
P4 O5 1.619898
O5 C10 1.366088
O6 C17 1.424589
O7 C18 1.426477
C9 C10 1.474369
C9 C12 1.394508
C9 C11 1.393221
C10 C16 1.327079
C11 C13 1.387638
C12 C14 1.379819
C12 H19 1.081695
C13 H20 1.080394
C13 C15 1.382629
C14 H21 1.080531
C14 C15 1.386662
C16 H22 1.079710
C17 H24 1.090733
C17 H23 1.090444
C17 H25 1.086956
C18 H28 1.090932
C18 H26 1.086697
C18 H27 1.089703

Total SCF energy

Value Units
Total Energy -2410.13308053 Eh
Nuclear Repulsion 1997.14255256 Eh
Electronic Energy -4407.27563310 Eh
One Electron Energy -7293.60405678 Eh
Two Electron Energy 2886.32842368 Eh
Potential Energy -4814.68541059 Eh
Kinetic Energy 2404.55233006 Eh
Virial Ratio 2.00232091
Dispersion correction -0.017075479 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.23158 8.18583 0.95425
y 11.75156 -11.41470 0.33686
z 0.18174 -0.84832 -0.66658
μ [Debye] 3.08007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13308053 Eh
Final Single Point Energy -2410.15015601
Nuclear Repulsion 1997.14255256 Eh
Dispersion correction -0.017075479 Eh

Report data Creative Commons License
This HTML file Creative Commons License